Structure Data of Free Polyatomic Molecules
174
C2F3NO5
Nitro trifluoroacetyl peroxide
ED, MW, ab initio and DFT
calculations
deg a)
Å a)
ra
θa
b
1.180 )
126.7(18)
C(1)=O(2)
O(1)–C=O(2)
O(1)–C–C
106.5(18)
N=O(2',3') c) 1.199(3)
d
C–C
1.535 b)
O(2')=N=O(3') 136.0 )
d
e
O(1)–C(1)
1.360 )
7.2 f)
∆(ONO) )
O(1')–N
1.526(10)
O(1')–O(1)–C 107.6(20)
O(1)–O(1')
1.408(8)
O(1)–O(1')–N 109.9(15)
1.328(3)
F–C–F
108.0(3)
C–F c)
–5.2 f)
τ 1 g)
h
2.3 f)
τ2 )
i
85.8(29)
τ3 )
–1.0 f)
τ4 j)
C1
O
F
F
O
O
NO2
F
The molecule was found to exist as the syn conformer with C(1)=O(2) bond in the syn
position with respect to the O(1)–O(1') bond. Local C3v symmetry was assumed for the
CF3 group.
The nozzle was at room temperature.
a
) Three times the estimated standard errors including a systematic error.
) Constrained to the value for similar molecules.
c
) Mean value.
d
) Assumed.
e
) [O–N=O(2')] – [O–N=O(3')].
f
) Assumed at the value from B3PW91/6-311+G*
or MP2/6-31G* calculations.
g
) Torsional angle O(1')–O(1)–C(1)=O(2).
h
) Torsional angle O(1)–O(1')–N=O(2').
i
) Torsional angle C(1)–O(1)–O(1')–N.
j
) Torsional angle O(2)=C–C–F(1).
b
Hermann, A., Niemeyer, J., Mack, H.-G., Kopitzky, R., Beuleke, M., Willner, H., Christen, D.,
Schäfer, M., Bauder, A., Oberhammer, H.: Inorg. Chem. 40 (2001) 1672.
Landolt-Börnstein
New Series II/28B